1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-6-yl)-4-methylhex-1-yn-3-one

C14H21NO2 — CID 156736950

IUPAC1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-6-yl)-4-methylhex-1-yn-3-one
SMILESCCC(C)C(=O)C#CC1CCC2COCCN12
InChIInChI=1S/C14H21NO2/c1-3-11(2)14(16)7-6-12-4-5-13-10-17-9-8-15(12)13/h11-13H,3-5,8-10H2,1-2H3
InChIKeyAKMVFTQYHCTFOR-UHFFFAOYSA-N
MW235.33 g/mol
LogP1.47
Rot. Bonds2

About 1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-6-yl)-4-methylhex-1-yn-3-one

1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-6-yl)-4-methylhex-1-yn-3-one (PubChem CID 156736950) has the molecular formula C14H21NO2 and a molecular weight of 235.33 g/mol. Its IUPAC name is 1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-6-yl)-4-methylhex-1-yn-3-one.

Molecular Properties

Compound Name1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-6-yl)-4-methylhex-1-yn-3-one
PubChem CID156736950
Molecular FormulaC14H21NO2
Molecular Weight235.33 g/mol
Exact Mass235.16
IUPAC Name1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-6-yl)-4-methylhex-1-yn-3-one
SMILESCCC(C)C(=O)C#CC1CCC2COCCN12
InChIInChI=1S/C14H21NO2/c1-3-11(2)14(16)7-6-12-4-5-13-10-17-9-8-15(12)13/h11-13H,3-5,8-10H2,1-2H3
InChIKeyAKMVFTQYHCTFOR-UHFFFAOYSA-N
XLogP1.47
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.33
LogP ≤ 51.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-6-yl)-4-methylhex-1-yn-3-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-6-yl)-4-methylhex-1-yn-3-one?
The IUPAC name of 1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-6-yl)-4-methylhex-1-yn-3-one (CID 156736950) is 1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-6-yl)-4-methylhex-1-yn-3-one.
What is the SMILES notation for 1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-6-yl)-4-methylhex-1-yn-3-one?
The canonical SMILES for 1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-6-yl)-4-methylhex-1-yn-3-one is CCC(C)C(=O)C#CC1CCC2COCCN12.
What is the InChIKey of 1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-6-yl)-4-methylhex-1-yn-3-one?
The InChIKey is AKMVFTQYHCTFOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO2/c1-3-11(2)14(16)7-6-12-4-5-13-10-17-9-8-15(12)13/h11-13H,3-5,8-10H2,1-2H3.
What are the key properties of 1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-6-yl)-4-methylhex-1-yn-3-one?
1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-6-yl)-4-methylhex-1-yn-3-one has a molecular weight of 235.33 g/mol, XLogP of 1.47, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-6-yl)-4-methylhex-1-yn-3-one is sourced from PubChem (CID 156736950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).